tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate

C19H20ClFN6O3 — CID 91042089

IUPACtert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate
SMILESCn1nc(NC(=O)OC(C)(C)C)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C19H20ClFN6O3/c1-19(2,3)30-18(29)25-16-13-15(27(4)26-16)14(24-9-23-13)17(28)22-8-10-5-6-12(21)11(20)7-10/h5-7,9H,8H2,1-4H3,(H,22,28)(H,25,26,29)
InChIKeyIUEHXPJMSDWWAD-UHFFFAOYSA-N
MW434.86 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate

tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate (PubChem CID 91042089) has the molecular formula C19H20ClFN6O3 and a molecular weight of 434.86 g/mol. Its IUPAC name is tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate
PubChem CID91042089
Molecular FormulaC19H20ClFN6O3
Molecular Weight434.86 g/mol
Exact Mass434.13
IUPAC Nametert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate
SMILESCn1nc(NC(=O)OC(C)(C)C)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C19H20ClFN6O3/c1-19(2,3)30-18(29)25-16-13-15(27(4)26-16)14(24-9-23-13)17(28)22-8-10-5-6-12(21)11(20)7-10/h5-7,9H,8H2,1-4H3,(H,22,28)(H,25,26,29)
InChIKeyIUEHXPJMSDWWAD-UHFFFAOYSA-N
XLogP3.43
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 59461864
[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid
CID 143347030
3-[(3-chloro-4-fluorobenzoyl)amino]-1-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91046818
N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 91477788
6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
CID 25003192
3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride
CID 160950216
methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate
CID 70947798
7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 71172843
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91276451
3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461416
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid
CID 59461178

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate (CID 91042089) is tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate is Cn1nc(NC(=O)OC(C)(C)C)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21.
What is the InChIKey of tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate?
The InChIKey is IUEHXPJMSDWWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O3/c1-19(2,3)30-18(29)25-16-13-15(27(4)26-16)14(24-9-23-13)17(28)22-8-10-5-6-12(21)11(20)7-10/h5-7,9H,8H2,1-4H3,(H,22,28)(H,25,26,29).
What are the key properties of tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate?
tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate has a molecular weight of 434.86 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate is sourced from PubChem (CID 91042089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).